6-chloro-7-[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C18H16ClFN2O4S — CID 71889802

IUPAC6-chloro-7-[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(S(=O)(=O)N3CCCC3c3cccc(F)c3)c(Cl)cc2N1
InChIInChI=1S/C18H16ClFN2O4S/c19-13-8-14-16(26-10-18(23)21-14)9-17(13)27(24,25)22-6-2-5-15(22)11-3-1-4-12(20)7-11/h1,3-4,7-9,15H,2,5-6,10H2,(H,21,23)
InChIKeyZCTSDBSQJBWCHG-UHFFFAOYSA-N
MW410.85 g/mol
LogP3.34
Rot. Bonds3

About 6-chloro-7-[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

6-chloro-7-[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 71889802) has the molecular formula C18H16ClFN2O4S and a molecular weight of 410.85 g/mol. Its IUPAC name is 6-chloro-7-[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-7-[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID71889802
Molecular FormulaC18H16ClFN2O4S
Molecular Weight410.85 g/mol
Exact Mass410.05
IUPAC Name6-chloro-7-[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(S(=O)(=O)N3CCCC3c3cccc(F)c3)c(Cl)cc2N1
InChIInChI=1S/C18H16ClFN2O4S/c19-13-8-14-16(26-10-18(23)21-14)9-17(13)27(24,25)22-6-2-5-15(22)11-3-1-4-12(20)7-11/h1,3-4,7-9,15H,2,5-6,10H2,(H,21,23)
InChIKeyZCTSDBSQJBWCHG-UHFFFAOYSA-N
XLogP3.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-7-[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 71889802) is 6-chloro-7-[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-7-[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-7-[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is O=C1COc2cc(S(=O)(=O)N3CCCC3c3cccc(F)c3)c(Cl)cc2N1.
What is the InChIKey of 6-chloro-7-[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is ZCTSDBSQJBWCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O4S/c19-13-8-14-16(26-10-18(23)21-14)9-17(13)27(24,25)22-6-2-5-15(22)11-3-1-4-12(20)7-11/h1,3-4,7-9,15H,2,5-6,10H2,(H,21,23).
What are the key properties of 6-chloro-7-[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
6-chloro-7-[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 410.85 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 71889802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).